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NIH-ZINC03007081

 MMsINC code: MMs02525528
Type: Ionized
Formula: C21H27N4O5S2+
SMILES:   s1c2c(CC[NH+](C2)CC)c(C(=O)N)c1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2
)cc1
InChI:   InChI=1/C21H26N4O5S2/c1-2-24-8-7-16-17(13-24)31-21(18(16)19(22)26)23-20(27)14-3-5-15(6-4-14)32(28,29)25-9-11-30-12-10-25/h3-6H,2,7-13H2,1H3,(H2,22,26)(H,23,27)/p+1

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Potential Energy
Epot(MMFF94)=62.7755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.602 g/mol  logS: -4.2881  SlogP: 0.34747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380636  Sterimol/B1: 2.22169  Sterimol/B2: 4.43242  Sterimol/B3: 4.43473
  Sterimol/B4: 8.54443  Sterimol/L: 21.1321 
 
 Surface and Volume Properties
  Accessible surface: 733.022  Positive charged surface: 495.081  Negative charged surface: 237.94  Volume: 424.125
  Hydrophobic surface: 484.284  Hydrophilic surface: 248.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02525527
NIH-ZINC03007081